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Inorganic halide perovskites have emerged as a promising platform in a wide range of applications from solar energy harvesting to computing, and light emission. The recent advent of epitaxial thin film growth of halide perovskites has made…
We present first-principles kinetic Monte Carlo (1p-kMC) simulations addressing the CO oxidation reaction at Pd(100) for gas-phase conditions ranging from ultra-high vacuum (UHV) to ambient pressures and elevated temperatures. For the…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO$_2$ activation. However, its effect on the molecular charging process, the key to forming the CO$_2^{\delta-}$ intermediate, remains poorly understood. We…
A large challenge in determining the physics of helimagnetic SrFeO3 is in stabilizing the stoichiometric chemical phase over long enough time scales to conduct extensive measurements. Degradation in SrFeO3 manifests mainly as a crossover…
We report on the observation of metallic behavior in thin films of oxygen-deficient SrTiO$_3$ - down to 9 unit cells - when coherently strained on (001) SrTiO$_3$ or DyScO$_3$-buffered (001) SrTiO$_3$ substrates. These films have carrier…
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences - epitaxial tensile strain…
Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of…
Surface states are ubiquitous to semiconductors and significantly impact the physical properties and consequently the performance of optoelectronic devices. Moreover, surface effects are strongly amplified in lower dimensional systems such…
The superconducting order parameter is directly related to the pairing interaction, with the amplitude determined by the interaction strength, while the phase reflects the spatial structure of the interaction. However, given the large…
Controlling grain orientations within polycrystalline all-inorganic halide perovskite solar cells can help increase conversion efficiencies toward their thermodynamic limits, however the forces governing texture formation are ambiguous.…
Heteroepitaxial growth of transition-metal oxide films on the open (111) surface of SrTiO3 results in significant restructuring due to the polar mismatch. Monitoring the structural and composition on an atomic scale of LaNiO3/SrTiO3 (111)…
Controlling the surface structure on the atomic scale is a major difficulty for most transition metal oxides; this is especially true for the ternary perovskites. The influence of surface stoichiometry on the atomic structure of the…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
We systematically calculate quasiparticle interference (QPI) signatures for the whole phase diagram of iron-based superconductors. Impurities inherent in the sample together with ordered phases lead to distinct features in the QPI images…
The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order of stability for low-index PuO2 surfaces, namely,…
Ordered corundum oxides introduce new prospects in the field of functional oxides thin films, complementing the more widely studied class of ABO$_3$ perovskites. In this work, we take advantage of the layer-by-layer growth regime to…
Recently, perovskite related BaPbO$_3$ has attracted attention due to its hidden topological properties and, moreover, has been used as a thin layer in heterostructures to induce two-dimensional superconductivity. Here we investigate the…
Hexagonal $AB$O$_3$ oxides ($A$, $B$ = cation) are a rich materials class for realizing novel quantum phenomena. Their hexagonal symmetry, oxygen trigonal bipyramid coordination and quasi-two dimensional layering give rise to properties…